The structural, elastic, electronic properties and Debye temperature of Ni₃Mo under pressure from first-principles

Highlights: • Structural, elastic, electronic properties and Debye temperature under pressure. • Higher hardness of Ni₃Mo compound may be obtained when pressure increases. • Proper pressure can improve the ductility but excess pressure was just the opposite. • Ni₃Mo compound has no structural phase transformation under pressure up to 30 GPa. • Debye temperatures increase with increasing pressure. - Abstract: With the help of first principles method based on density functional theory, the structural, elastic, electronic properties and Debye temperature of Ni₃Mo binary compound under pressure are investigated. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that Ni₃Mo compound is mechanically stable. Elastic properties such as bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio υ are calculated by the Voigt–Reuss–Hill method. The results of B/G under various pressures show that proper pressure can improve the ductility of Ni₃Mo but excess pressure will make the ductility decrease. In addition, the density of states as a function of pressure is analyzed. The Debye temperature Θ_D calculated from elastic constants increases along with the pressure